Molecule

ID:45868

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c14-11(9-5-1-2-6-9)13-8-4-3-7-10(13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKey
BHNIPDIWMSLFOZ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCCC1C(=O)O)C1CCCC1
Isomeric Smiles
N1(C(=O)C2CCCC2)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.1320624
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.24308601
LogD (pH = 7.4)
-1.4522316
Log P
1.6263031
Molar Refractivity
58.8324
Polarizability
23.135937
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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